Re: [Wien] Wien2k under bash/Ubuntu/Windows

2016-10-31 Thread Michael Sluydts
Even though it's halloween, perhaps we should not take the horror too far. Op 31/10/2016 om 20:17 schreef Laurence Marks: Just for fun, has anyone tried compiling/using Wien2k in the Ubuntu distro that is part of the Windows 10 Anniversay release? -- dr. ir. Michael Sluydts Center for

[Wien] Wien2k under bash/Ubuntu/Windows

2016-10-31 Thread Laurence Marks
Just for fun, has anyone tried compiling/using Wien2k in the Ubuntu distro that is part of the Windows 10 Anniversay release? -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ;

Re: [Wien] Intel compilers and MPI

2016-10-31 Thread Luis Ogando
Dear Prof Marks, Thank you very much for your help. All the best, Luis 2016-10-31 16:27 GMT-02:00 Laurence Marks : > The intel ifort + mkl for k-point parallel. > Scalapack for mpi (check if it is in the package you are looking at) > Intel mpi is

Re: [Wien] Is there an effect of SO on the ground state

2016-10-31 Thread Abderrahmane Reggad
Thank you Dr Pieper for the detailed and fruitful information. For my compound with the hexagonal structure, I know beforehand the magnetic ground structure which is still hexagonal with magnetic order AF1, but for the 2 other magnetic structures for AF2 and AF3 , they become orthorhombic. Since

Re: [Wien] Intel compilers and MPI

2016-10-31 Thread Laurence Marks
The intel ifort + mkl for k-point parallel. Scalapack for mpi (check if it is in the package you are looking at) Intel mpi is good, but openmpi and mvapich as also good. I currently prefer the intelmpi. The intel C compiler is not critical (gcc should be fine). If it comes with, use it. I would

Re: [Wien] Is there an effect of SO on the ground state

2016-10-31 Thread pieper
Of course inclusion of SO interactions may lead to another magnetic ground state. For example, at least in principle it certainely will do so if the symmetry of your Hamiltonian including SO breaks some symmetry of the ground state you found without SO. So you might want to look wether or not

[Wien] Intel compilers and MPI

2016-10-31 Thread Luis Ogando
Dear Wien2k community, A quick question: to compile and run Wien2k, do I need only the Intel Fortran and C compilers with MKL (Composer Edition) plus Intel MPI or do I have to buy the licence for the complete "cluster edition" ( https://software.intel.com/en-us/intel-parallel-studio-xe ) ?

Re: [Wien] fast direct vs indirect band gap check

2016-10-31 Thread Pavel Ondračka
"Hi, No, these 2 k-points are indicated nowhere, but maybe we should do it. F. Tran " Thanks for the fast response, that would be definitely a nice addition for next release. Best regards Pavel Ondračka ___ Wien mailing list

Re: [Wien] fast direct vs indirect band gap check

2016-10-31 Thread tran
Hi, No, these 2 k-points are indicated nowhere, but maybe we should do it. F. Tran On Monday 2016-10-31 10:04, pavel.ondra...@email.cz wrote: Date: Mon, 31 Oct 2016 10:04:08 From: pavel.ondra...@email.cz Reply-To: A Mailing list for WIEN2k users To: A

[Wien] fast direct vs indirect band gap check

2016-10-31 Thread pavel.ondracka
Dear Wien2k mailing list, the case.scf2 file contains the GAP value, can I find somewhere in the scf* or output* files also the two kpoints corresponding to this gap, eg. positions of the bottom of the conduction band and top of the valence band? I can of course plot the band structure or go